4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C16H23N4O3PS — CID 134111248

IUPAC4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCCP(=O)(CC)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C16H23N4O3PS/c1-5-24(21,6-2)19-14-7-9-15(10-8-14)25(22,23)20-16-17-12(3)11-13(4)18-16/h7-11H,5-6H2,1-4H3,(H,19,21)(H,17,18,20)
InChIKeyPRARVYPKTDQKKJ-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.62
Rot. Bonds7

About 4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 134111248) has the molecular formula C16H23N4O3PS and a molecular weight of 382.43 g/mol. Its IUPAC name is 4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID134111248
Molecular FormulaC16H23N4O3PS
Molecular Weight382.43 g/mol
Exact Mass382.12
IUPAC Name4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCCP(=O)(CC)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C16H23N4O3PS/c1-5-24(21,6-2)19-14-7-9-15(10-8-14)25(22,23)20-16-17-12(3)11-13(4)18-16/h7-11H,5-6H2,1-4H3,(H,19,21)(H,17,18,20)
InChIKeyPRARVYPKTDQKKJ-UHFFFAOYSA-N
XLogP3.62
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702
2-N,6-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4054283
4-(butylsulfonylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 19683751
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hexanamide
CID 4180072
4-(diethylphosphorylamino)-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 134087504
4-(diethylphosphorylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 134087514
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 4199590
4-butyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 19683735
N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(ethylamino)phenyl]diazenyl]benzenesulfonamide
CID 71495448
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
N-(4,6-dimethylpyrimidin-2-yl)-4-ethoxybenzenesulfonamide
CID 22202469

Frequently Asked Questions

What is the IUPAC name of 4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 134111248) is 4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is CCP(=O)(CC)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is PRARVYPKTDQKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N4O3PS/c1-5-24(21,6-2)19-14-7-9-15(10-8-14)25(22,23)20-16-17-12(3)11-13(4)18-16/h7-11H,5-6H2,1-4H3,(H,19,21)(H,17,18,20).
What are the key properties of 4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 382.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 134111248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).